< Back to small molecule database

WO2022104345, Example S2

E3L025573
Internal ID: BDB025573
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB025573/BDB025573.sdf
Basic Properties
Compound ID
E3L025573
Internal ID
BDB025573
Molecular formula
C17H27N5O3
Molecular weight
349.435000
Exact mass
349.211390
XLogP
0.4505
TPSA
100.3500
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 2990.00000000 nM
1 activity record(s) imported
InChIKey
GXSUEAFWBWTLRN-KWCYVHTRSA-N
SMILES
CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CC2)nn1)C(C)(C)C
Aliases
BDBM552733 (preferred) WO2022104345, Example S2 (source_name) BDBM552733 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P40337 VHL
von Hippel-Lindau disease tumor suppressor		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM552733 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM552733 Open - 10.7270/Q2RV0RX8
PubChem CID163303103 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CC2)nn1)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025573/BDB025573.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025573/BDB025573.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025573/BDB025573.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025573/BDB025573.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025573/BDB025573.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552733 IC50 2990 nM Low DOI: 10.7270/Q2RV0RX8 1